data_AVS_bmrb_pdb_report_17191 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17191 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 31 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17191 1 1 1 1 42 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17191 1 1 1 1 61 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 17191 1 1 1 1 66 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17191 1 1 1 1 104 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17191 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 31 GLN C 174.201 . 176.39 1.96 2.6406e-01 17191 1 1 1 1 31 GLN CA 56.034 . 56.62 2.19 7.8902e-01 17191 1 1 1 1 31 GLN CB 26.379 . 29.1 1.97 1.6721e-01 17191 1 1 1 1 31 GLN CG 34.022 . 33.72 1.1 7.8367e-01 17191 1 1 1 1 31 GLN CD 181.404 A 179.68 1.17 1.4061e-01 17191 1 1 1 1 31 GLN H 8.121 . 8.22 0.62 8.7314e-01 17191 1 1 1 1 31 GLN HA 3.248 . 4.28 0.44 1.9004e-02 17191 1 1 1 1 31 GLN HB2 2.176 . 2.05 0.28 6.5271e-01 17191 1 1 1 1 31 GLN HB3 1.893 . 2.04 0.29 6.1223e-01 17191 1 1 1 1 31 GLN HG2 2.244 . 2.32 0.29 7.9327e-01 17191 1 1 1 1 31 GLN HG3 2.244 . 2.32 0.29 7.9327e-01 17191 1 1 1 1 31 GLN HE21 8.171 . 7.17 0.46 2.9549e-02 17191 1 1 1 1 31 GLN HE22 7.257 . 7.07 0.49 7.0273e-01 17191 1 1 1 1 31 GLN N 117.053 . 119.92 4.01 4.7463e-01 17191 1 1 1 1 31 GLN NE2 115.526 . 111.81 2.2 9.1202e-02 17191 1 1 1 1 42 TRP C 181.439 A 176.1 1.89 4.7300e-03 17191 1 1 1 1 42 TRP CA 58.146 . 57.71 2.65 8.6932e-01 17191 1 1 1 1 42 TRP CB 27.859 . 30.16 2.19 2.9340e-01 17191 1 1 1 1 42 TRP CD1 129.815 A 126.16 1.76 3.7829e-02 17191 1 1 1 1 42 TRP CE3 120.425 . 120.38 1.5 9.7607e-01 17191 1 1 1 1 42 TRP CZ2 116.931 . 114.19 1.09 1.1914e-02 17191 1 1 1 1 42 TRP CH2 123.958 . 123.75 1.34 8.7664e-01 17191 1 1 1 1 42 TRP H 7.652 . 8.35 0.84 4.0600e-01 17191 1 1 1 1 42 TRP HA 4.078 . 4.74 0.55 2.2873e-01 17191 1 1 1 1 42 TRP HB2 3.541 . 3.22 0.36 3.7257e-01 17191 1 1 1 1 42 TRP HB3 3.052 . 3.18 0.36 7.2217e-01 17191 1 1 1 1 42 TRP HD1 8.079 . 7.16 0.34 6.8729e-03 17191 1 1 1 1 42 TRP HE1 10.656 . 10.13 0.53 3.2098e-01 17191 1 1 1 1 42 TRP HE3 7.568 . 7.17 1.03 6.9919e-01 17191 1 1 1 1 42 TRP HZ2 8.136 . 7.14 0.89 2.6310e-01 17191 1 1 1 1 42 TRP HZ3 7.036 . 6.68 1.02 7.2707e-01 17191 1 1 1 1 42 TRP HH2 7.088 . 6.82 0.94 7.7556e-01 17191 1 1 1 1 42 TRP N 116.532 . 121.87 4.58 2.4382e-01 17191 1 1 1 1 42 TRP NE1 131.895 . 129.48 2.56 3.4550e-01 17191 1 1 1 1 61 LYS C 179.194 . 176.46 2.05 1.8232e-01 17191 1 1 1 1 61 LYS CA 60.754 . 56.84 2.25 8.1937e-02 17191 1 1 1 1 61 LYS CB 33.727 . 32.83 1.88 6.3327e-01 17191 1 1 1 1 61 LYS CD 29.453 . 28.78 1.39 6.2826e-01 17191 1 1 1 1 61 LYS CE 41.828 . 41.78 0.98 9.6094e-01 17191 1 1 1 1 61 LYS H 8.521 . 8.22 0.64 6.3813e-01 17191 1 1 1 1 61 LYS HA 3.728 . 4.28 0.45 2.1995e-01 17191 1 1 1 1 61 LYS HB2 1.890 . 1.79 0.25 6.8916e-01 17191 1 1 1 1 61 LYS HB3 1.161 . 1.78 0.26 1.7277e-02 17191 1 1 1 1 61 LYS HD2 0.775 S 1.61 0.25 8.3778e-04 17191 1 1 1 1 61 LYS HD3 -0.955 A 1.61 0.25 1.0671e-24 17191 1 1 1 1 61 LYS HE2 2.168 S 2.93 0.2 1.3897e-04 17191 1 1 1 1 61 LYS HE3 1.487 A 2.93 0.2 5.3934e-13 17191 1 1 1 1 61 LYS N 125.105 . 121.16 4.11 3.3713e-01 17191 1 1 1 1 66 LYS C 182.170 A 176.46 2.05 5.3467e-03 17191 1 1 1 1 66 LYS CA 60.307 . 56.84 2.25 1.2334e-01 17191 1 1 1 1 66 LYS CB 31.502 . 32.83 1.88 4.7995e-01 17191 1 1 1 1 66 LYS CG 25.676 . 24.91 1.31 5.5873e-01 17191 1 1 1 1 66 LYS CD 29.613 . 28.78 1.39 5.4899e-01 17191 1 1 1 1 66 LYS CE 42.016 . 41.78 0.98 8.0970e-01 17191 1 1 1 1 66 LYS H 8.348 . 8.22 0.64 8.4148e-01 17191 1 1 1 1 66 LYS HA 3.992 . 4.28 0.45 5.2217e-01 17191 1 1 1 1 66 LYS HB2 1.958 . 1.79 0.25 5.0158e-01 17191 1 1 1 1 66 LYS HB3 1.846 . 1.78 0.26 7.9961e-01 17191 1 1 1 1 66 LYS HG2 1.579 . 1.38 0.27 4.6110e-01 17191 1 1 1 1 66 LYS HG3 1.336 . 1.37 0.29 9.0667e-01 17191 1 1 1 1 66 LYS HD2 1.589 . 1.61 0.25 9.3306e-01 17191 1 1 1 1 66 LYS HD3 1.517 . 1.61 0.25 7.0989e-01 17191 1 1 1 1 66 LYS HE2 2.751 . 2.93 0.2 3.7079e-01 17191 1 1 1 1 66 LYS HE3 2.650 . 2.93 0.2 1.6151e-01 17191 1 1 1 1 66 LYS N 118.586 . 121.16 4.11 5.3113e-01 17191 1 1 1 1 104 VAL CA 57.458 . 62.48 3.04 9.8540e-02 17191 1 1 1 1 104 VAL CB 32.066 . 32.66 1.91 7.5580e-01 17191 1 1 1 1 104 VAL CG1 27.163 A 21.38 1.53 1.5699e-04 17191 1 1 1 1 104 VAL CG2 23.390 . 21.31 1.76 2.3728e-01 17191 1 1 1 1 104 VAL H 8.149 . 8.29 0.71 8.4258e-01 17191 1 1 1 1 104 VAL HA 4.876 . 4.16 0.57 2.0906e-01 17191 1 1 1 1 104 VAL HB 2.260 . 1.99 0.33 4.1325e-01 17191 1 1 1 1 104 VAL HG11 1.032 . 0.84 0.27 4.7702e-01 17191 1 1 1 1 104 VAL HG12 1.032 . 0.84 0.27 4.7702e-01 17191 1 1 1 1 104 VAL HG13 1.032 . 0.84 0.27 4.7702e-01 17191 1 1 1 1 104 VAL HG21 1.010 . 0.83 0.29 5.3480e-01 17191 1 1 1 1 104 VAL HG22 1.010 . 0.83 0.29 5.3480e-01 17191 1 1 1 1 104 VAL HG23 1.010 . 0.83 0.29 5.3480e-01 17191 1 1 1 1 104 VAL N 110.459 . 121.02 4.96 3.3235e-02 17191 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 31 GLN CYS 0.62 17191 1 1 1 1 31 GLN GLN 0.25 17191 1 1 1 1 31 GLN GLU 0.12 17191 1 1 1 1 42 TRP CYS 0.81 17191 1 1 1 1 42 TRP HIS 0.13 17191 1 1 1 1 42 TRP TRP 0.04 17191 1 1 1 1 61 LYS CYS 0.52 17191 1 1 1 1 61 LYS LYS 0.4 17191 1 1 1 1 61 LYS ARG 0.06 17191 1 1 1 1 61 LYS GLY 0.01 17191 1 1 1 1 66 LYS CYS 0.38 17191 1 1 1 1 66 LYS LYS 0.35 17191 1 1 1 1 66 LYS ARG 0.23 17191 1 1 1 1 66 LYS MET 0.01 17191 1 1 1 1 66 LYS GLY 0.01 17191 1 1 1 1 104 VAL CYS 0.6 17191 1 1 1 1 104 VAL LYS 0.36 17191 1 1 1 1 104 VAL MET 0.02 17191 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17191 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 17191 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17191 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17191 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17191 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_